tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)

C56H62N12O8 — CID 139064221

IUPACtris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)
SMILESC(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/3C12H10N4.2C10H16O4/c3*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h3*1-10H;2*6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b3*15-9+,16-10+;;/t;;;2*6-,10+/m...11/s1
InChIKeyQNHQVYYMAYWHPD-WYSUBBOSSA-N
MW1031.19 g/mol
LogP8.98
Rot. Bonds13

About tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)

tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid) (PubChem CID 139064221) has the molecular formula C56H62N12O8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid).

Molecular Properties

Compound Nametris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)
PubChem CID139064221
Molecular FormulaC56H62N12O8
Molecular Weight1031.19 g/mol
Exact Mass1030.48
IUPAC Nametris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)
SMILESC(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/3C12H10N4.2C10H16O4/c3*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h3*1-10H;2*6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b3*15-9+,16-10+;;/t;;;2*6-,10+/m...11/s1
InChIKeyQNHQVYYMAYWHPD-WYSUBBOSSA-N
XLogP8.98
TPSA300.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.19
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)?
The IUPAC name of tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid) (CID 139064221) is tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid).
What is the SMILES notation for tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)?
The canonical SMILES for tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid) is C(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=C/c1ccncc1)\c1ccncc1.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O.CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O.
What is the InChIKey of tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)?
The InChIKey is QNHQVYYMAYWHPD-WYSUBBOSSA-N. The full InChI is InChI=1S/3C12H10N4.2C10H16O4/c3*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h3*1-10H;2*6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b3*15-9+,16-10+;;/t;;;2*6-,10+/m...11/s1.
What are the key properties of tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)?
tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid) has a molecular weight of 1031.19 g/mol, XLogP of 8.98, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid) is sourced from PubChem (CID 139064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).